Thermodynamics, core-level spectroscopy, morphology, and work function study of different TiCl_3 crystalline phases: A theoretical approach

摘要

Computer simulation has been widely applied in many research fields owing to its superiority in revealing an insight understanding of the phenomena. In this work, the thermodynamics, core-level spectroscopy, morphology, and work function of TiCl_3 with tfiree different crystalline phases (α, β, and γ) have been comprehensively computed employing the Materials Studio package. Our computational DFT-D approach gives a structural description of the TiCl3 phases in good agreement with experiment. The core-level spectroscopy confirmed that α, β, and y modifications for TiCl_3 have lightly affected on the valences of the constitutional elements. A series of possible growth faces (hkl) were deduced using the classic Bravais-Friedel-Donnay-Harker (BFDH) model. We conclude that the sequence of work function for (001) surface was α >β ≈ γ.